Publikationen des MPI für Kohlenforschung

Publikationen von H. M. Senn

Zeitschriftenartikel (11)

2009
Zeitschriftenartikel
Senn, H. M.; Kästner, J.; Breidung, J.; Thiel, W. Finite-temperature effects in enzymatic reactions - Insights from QM/MM free-energy simulations. Canadian Journal of Chemistry-Revue Canadienne de Chimie 2009, 87, 1322–1337.
Zeitschriftenartikel
Senn, H. M.; Thiel, W. QM/MM Methods for Biomolecular Systems. Angewandte Chemie-International Edition 2009, 48, 1198–1229.
Zeitschriftenartikel
Senn, H. M.; Thiel, W. QM/MM-Methoden für biomolekulare Systeme. Angewandte Chemie 2009, 121, 1220–1254.
2007
Zeitschriftenartikel
Kästner, J.; Thiel, S.; Senn, H. M.; Sherwood, P.; Thiel, W. Exploiting QM/MM capabilities in geometry optimization: A microiterative approach using electrostatic embedding. Journal of Chemical Theory and Computation 2007, 3, 1064–1072.
Zeitschriftenartikel
Senn, H. M.; Thiel, W. QM/MM studies of enzymes. Current Opinion in Chemical Biology 2007, 11, 182–187.
2006
Zeitschriftenartikel
Kästner, J.; Senn, H. M.; Thiel, S.; Otte, N.; Thiel, W. QM/MM free-energy perturbation compared to thermodynamic integration and umbrella sampling: Application to an enzymatic reaction. Journal of Chemical Theory and Computation 2006, 2, 452–461.
2005
Zeitschriftenartikel
Senn, H. M.; O'Hagan, D.; Thiel, W. Insight into enzymatic C-F bond formation from QM and QM/MM calculations. Journal of the American Chemical Society 2005, 127, 13643–13655.
Zeitschriftenartikel
Senn, H. M.; Thiel, S.; Thiel, W. Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase: A case study for QM/MM molecular dynamics. Journal of Chemical Theory and Computation 2005, 1, 494–505.
Zeitschriftenartikel
Seth, M.; Senn, H. M.; Ziegler, T. The influence of solvation and finite temperatures on the Wittig reactions: a theoretical study. Journal of Physical Chemistry A 2005, 109, 5136–5143.
2004
Zeitschriftenartikel
Senn, H. M.; Ziegler, T. Oxidative addition of aryl halides to palladium(0) complexes: A density-functional study including solvation. Organometallics 2004, 23, 2980–2988.
2003
Zeitschriftenartikel
Senn, H. M.; Margl, P. M.; Schmid, R.; Ziegler, T.; Blochl, P. E. Ab initio molecular dynamics with a continuum solvation model. Journal of Chemical Physics 2003, 118, 1089–1100.

Buchkapitel (1)

2007
Buchkapitel
Senn, H. M.; Thiel, W. QM/MM methods for biological systems. In Atomistic Approaches in Modern Biology: From Quantum Chemistry to Molecular Simulations; Reiher, M., Hrsg.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2007; S 173–290.
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